4-(1-tert-butyl-5-oxopyrrolidine-3-amido)benzoic acid

• ChemBase ID: 38084
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)18-9-11(8-13(18)19)14(20)17-12-6-4-10(5-7-12)15(21)22/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: CPVQVSILCQNSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-tert-butyl-5-oxopyrrolidine-3-amido)benzoic acid
• IUPAC Traditional name: 4-(1-tert-butyl-5-oxopyrrolidine-3-amido)benzoic acid
• Synonyms: 4-{[(1-tert-Butyl-5-oxopyrrolidin-3-yl)carbonyl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD12028424
• PubChem SID: 161001391
• PubChem CID: 25220816

CALCULATED PROPERTIES

• Acid pKa: 4.1598086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18823421
• LogD (pH = 7.4): -1.8918355
• Log P: 1.1685632
• Molar Refractivity: 82.5796 cm^3
• Polarizability: 30.949007 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false